4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline

C13H8Br2Cl3N — CID 107787441

IUPAC4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
SMILESClc1ccc(Br)c(CNc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C13H8Br2Cl3N/c14-9-2-1-8(16)5-7(9)6-19-11-4-3-10(15)12(17)13(11)18/h1-5,19H,6H2
InChIKeyZXVFOUUOGYIEHZ-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.78
Rot. Bonds3

About 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline

4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline (PubChem CID 107787441) has the molecular formula C13H8Br2Cl3N and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
PubChem CID107787441
Molecular FormulaC13H8Br2Cl3N
Molecular Weight444.38 g/mol
Exact Mass440.81
IUPAC Name4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
SMILESClc1ccc(Br)c(CNc2ccc(Br)c(Cl)c2Cl)c1
InChIInChI=1S/C13H8Br2Cl3N/c14-9-2-1-8(16)5-7(9)6-19-11-4-3-10(15)12(17)13(11)18/h1-5,19H,6H2
InChIKeyZXVFOUUOGYIEHZ-UHFFFAOYSA-N
XLogP6.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 66159868
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
N-[(2-bromo-5-chlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 66160456
N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 66161147
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311
N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 107787508
1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 66158897
N-[(2-bromo-5-chlorophenyl)methyl]quinolin-5-amine
CID 66161429
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,6-difluoroaniline
CID 66155639

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline?
The IUPAC name of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline (CID 107787441) is 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline is Clc1ccc(Br)c(CNc2ccc(Br)c(Cl)c2Cl)c1.
What is the InChIKey of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline?
The InChIKey is ZXVFOUUOGYIEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2Cl3N/c14-9-2-1-8(16)5-7(9)6-19-11-4-3-10(15)12(17)13(11)18/h1-5,19H,6H2.
What are the key properties of 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline?
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline has a molecular weight of 444.38 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline is sourced from PubChem (CID 107787441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).